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Geometry for CH2BOH (hydroxy(methylene)borane) 1A' CS

1910171554
InChI=1S/CH3BO/c1-2-3/h3H,1H2 INChIKey=CZEUABRGABCIIL-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0430 1.3777 0.0000   -0.0010 0.0430 1.3777
B2 0.0430 0.0108 0.0000   -0.0010 0.0430 0.0108
O3 0.0430 -1.3202 0.0000   -0.0010 0.0430 -1.3202
H4 0.0430 1.9706 0.9185   0.9172 0.0647 1.9706
H5 0.0430 1.9706 -0.9185   -0.9192 0.0214 1.9706
H6 -0.9037 -1.6998 0.0000   0.0213 -0.9035 -1.6998
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3669 2.6979 1.0932 1.0932 3.2199
B2 1.3669 1.3310 2.1643 2.1643 1.9551
O3 2.6979 1.3310 3.4165 3.4165 1.0200
H4 1.0932 2.1643 3.4165 1.8370 3.9002
H5 1.0932 2.1643 3.4165 1.8370 3.9002
H6 3.2199 1.9551 1.0200 3.9002 3.9002
Maximum atom distance is 3.9002Å between atoms H4 and H6.
picture of hydroxy(methylene)borane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 B2 O3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B2 C1 H4 122.840 B2 C1 H5 122.840
B2 O3 H6 111.847 H4 C1 H5 114.320

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.